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Butyltriphenylphosphonium Bromide
CAS: 1779-51-7 | C22H24BrP
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1779-51-7
Molecular Formula:
C22H24BrP
Molecular Mass:
399.31 g/mol
Names and Synonyms:
Butyltriphenylphosphonium Bromide
Phosphonium, butyltriphenyl-, bromide (1:1)
Phosphonium, butyltriphenyl-, bromide
Butyltriphenylphosphonium bromide
Triphenylbutylphosphonium bromide
n-Butyltriphenylphosphonium bromide
Butyl bromide triphenylphosphine salt
NSC 59684
BTPPBr
Hishicolin BTPPBr
B 0970
Identifiers:
SMILES:
CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChI:
InChI=1S/C22H24P.BrH/c1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;/h4-18H,2-3,19H2,1H3;1H/q+1;/p-1
Key Properties
Melting Point
235 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 399.31 g/mol | CAS Common Chemistry |
| 399.312 g/mol | RDKit | |
| 398.079899498 g/mol | RDKit | |
| Canonical SMILES | [Br-].C=1C=CC(=CC1)[P+](C=2C=CC=CC2)(C=3C=CC=CC3)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C22H24P.BrH/c1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;/h4-18H,2-3,19H2,1H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=IKWKJIWDLVYZIY-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 235 °C | CAS Common Chemistry |
| Name | Butyltriphenylphosphonium bromide | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.784599999999999 | RDKit |
| Molar Refractivity | 104.92300000000004 | RDKit |
